(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde

C12H18O5 — CID 162870072

IUPAC(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
SMILESCO[C@@H]1C[C@]2(CCC(C=O)=C[C@@H]2O)[C@H](OC)O1
InChIInChI=1S/C12H18O5/c1-15-10-6-12(11(16-2)17-10)4-3-8(7-13)5-9(12)14/h5,7,9-11,14H,3-4,6H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyMOOHGKGNFMULIH-YFKTTZPYSA-N
MW242.27 g/mol
LogP0.62
Rot. Bonds3

About (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde

(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde (PubChem CID 162870072) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
PubChem CID162870072
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
SMILESCO[C@@H]1C[C@]2(CCC(C=O)=C[C@@H]2O)[C@H](OC)O1
InChIInChI=1S/C12H18O5/c1-15-10-6-12(11(16-2)17-10)4-3-8(7-13)5-9(12)14/h5,7,9-11,14H,3-4,6H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyMOOHGKGNFMULIH-YFKTTZPYSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 11030720
6-Hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 91055249
(5S,6S)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 24756378
(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 10105172
(5R,6S)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 24755725
(5S,6R)-6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 24755777
(5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 102416612
6-Hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 162870071

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde?
The IUPAC name of (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde (CID 162870072) is (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde?
The canonical SMILES for (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde is CO[C@@H]1C[C@]2(CCC(C=O)=C[C@@H]2O)[C@H](OC)O1.
What is the InChIKey of (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde?
The InChIKey is MOOHGKGNFMULIH-YFKTTZPYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-10-6-12(11(16-2)17-10)4-3-8(7-13)5-9(12)14/h5,7,9-11,14H,3-4,6H2,1-2H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde?
(1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde is sourced from PubChem (CID 162870072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).